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1.
Luminescence ; 39(5): e4753, 2024 May.
Artigo em Inglês | MEDLINE | ID: mdl-38698700

RESUMO

A simple and environmentally friendly method was developed for smart and efficient waterborne polyurethane (PUR) paint. Sugarcane bagasse was recycled into reduced graphene oxide nanosheets (rGONSs). Both lanthanide-doped aluminate nanoparticles (LAN; photoluminescent agent, 7-9 nm) and rGONSs (reinforcement agent) were integrated into a waterborne polyurethane to produce a novel photoluminescent, hydrophobic, and anticorrosive nanocomposite coating. Using ferrocene-based oxidation under masked circumstances, graphene oxide nanosheets were produced from sugarcane bagasse. The oxidized semicarbazide (SCB) nanostructures were integrated into polyurethane coatings as a drying, anticorrosion, and crosslinking agent. Polyurethane coatings with varying amounts of phosphor pigment were prepared and subsequently applied to mild steel. The produced paints (LAN/rGONSs@PUR) were tested for their hydrophobicity, hardness, and scratch resistance. Commission Internationale de l'éclairage (CIE) Laboratory parameters and photoluminescence analysis established the opacity and colourimetric properties of the nanocomposite coatings. When excited at 365 nm, the luminescent transparent paints emitted a strong greenish light at 517 nm. The anticorrosion characteristics of the coated steel were investigated. The phosphor-containing (11% w/w) polyurethane coatings displayed the most pronounced anticorrosion capability and long-persistent luminosity. The prepared waterborne polyurethane paints were very photostable and durable.


Assuntos
Grafite , Interações Hidrofóbicas e Hidrofílicas , Nanocompostos , Pintura , Poliuretanos , Poliuretanos/química , Grafite/química , Nanocompostos/química , Luminescência , Corrosão , Química Verde
2.
Chem Biodivers ; : e202400948, 2024 Jun 20.
Artigo em Inglês | MEDLINE | ID: mdl-38899798

RESUMO

Due to its severe damage, Spodoptera frugiperda is receiving attention as one of the biggest dangers to world food security. Although there are numerous insecticides that are widely and successfully used to control S. frugiperda, they do not have an immediate effect. In our work focusing for synthesized twelve novel benzamide derivatives and examined their insecticidal effectiveness against S. frugiperda larvae in their second & fourth larvae instars, with the aim of further improving the insecticidal activity based on combination principles. Several spectroscopic methods, including elemental analysis, NMR & infrared spectroscopy, were employed for confirming the structure of the newly designed products. It has been discovered that most compounds show good of promising efficacy. With an LC50 of 24.8 mg/L for larvae in the second instar & 56.2 mg/L for larvae in the fourth instar, compound 23 was the most active. Among all compounds 11, 22 and 20 exhibited excellent results. Furthermore, a number of biological and histopathological properties of the demonstration compounds of the produced goods under laboratory conditions were also examined. This work further demonstrates the anti-proliferation of S. frugiperda and offers fresh ideas for the manufacture of benzamide derivatives.

3.
Chem Biodivers ; 21(1): e202301284, 2024 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-38036947

RESUMO

Unintentional environmental effects brought on by insecticides encourage the creation of safer substitutes. A very polyphagous migrating lepidopteran pest species in Africa called S. Frugiperda causes terrible damage. In the current paper, treatment of 4-acetylphenyl 4-methylbenzenesulfonate with different aromatic aldehydes in the presence of NaOH afforded benzylideneacetophenones. The structure of the newly prepared compounds were proved by different spectroscopic techniques such as IR, 1 H-NMR, 13 C NMR, and elemental analysis. We looked at the association between contact with S. frugiperda and stricture reaction to examine their harmful effect. Additionally, S. frugiperda was used for testing the newly created compounds for their ability to kill insects. The majority of substances have been proven to be effective and promising. It has been found that 4-[3-(4-Methylphenyl)prop-2-enoyl]phenyl-4-methyl benzenesulfonate (4) was the most active with an LC50 =3.46 mg/L of 2nd instar larvae and LC50 =9.45 mg/L of 4th instar larvae. Moreover, some of biological and histopathological aspects of the synthesized products were investigated under laboratory conditions.


Assuntos
Chalcona , Inseticidas , Animais , Inseticidas/farmacologia , Spodoptera , Larva , Dose Letal Mediana
4.
Chem Biodivers ; 21(4): e202400218, 2024 Apr.
Artigo em Inglês | MEDLINE | ID: mdl-38381590

RESUMO

Certain 2-amino-6-alkoxy-4-arylpyridine-3,5-dicyanide 1a-e were prepared via a straightforward process using microwave technology rather than conventional methods. This involved reaction of arylidenemalononitrile thru propanedinitrile in the occurrence of sodium alkoxide under MW. While, their positional isomer 4-amino-6-alkoxy-2-arylpyridine-3,5-dicyanide 3a-j have been separated from the reaction of aryl aldehydes with 2-aminoprop-1-ene-1,1,3-tricarbonitrile 2 in the presence of sodium alkoxide using microwave technic. Furthermore, the insecticidal properties of all synthesized compounds were observed with respect to Cotton aphid nymphs and adults. Neonicotinoid pesticides are indicated as the most effective pesticides toward aphids and many other pests. Many insecticides are discovered as novelties. As a result, several pyridine compounds were chemical method synthesized to serve as equivalents of neonicotinoids, a broad class of insecticides. With LC50 value of 0.03 mg/L, components 3g exhibit the highest insecticidal bioactivity. This work discusses how to find new chemicals that could be used as insecticidal agents in the future.


Assuntos
Álcoois , Afídeos , Inseticidas , Animais , Inseticidas/química , Micro-Ondas , Neonicotinoides/farmacologia , Sódio/farmacologia
5.
Biochem Biophys Res Commun ; 649: 118-124, 2023 03 15.
Artigo em Inglês | MEDLINE | ID: mdl-36764114

RESUMO

Natural chitosan-based films (CS) were fabricated by changing ingredient corporations between gold nanoparticles (AuNPs), lithium oxide (Li2O), and graphene oxide (GO). A Series of films with different components were obtained. The structural examination is executed by XRD, FTIR, and EDX to analyze crystal structure, chemical bonding, and chemical contents, respectively. The findings illustrated that, the Li2O@CS exhibited the lowest contact angle with 70 ± 4.6°. Scanning Electron Microscopy (SEM) displayd rod-shaped AuNPs with an average length of 0.3 µm and an average width of 90 nm. The refractive index of CS recorded 2.142, while AuNPs/Li2O/GO@CS slightly declined to 2.085. Concerning AuNPs/Li2O/GO@CS, the detected cell viability percentage of normal lung cells among the usage of 156.25 µg/mL is 98.91%, while 9.77 µg/mL achieved 125.78%. Therefore, combining AuNPs, GO and Li2O within the CS matrix results in films of boosted biocompatibility and can be suggested for medical applications.


Assuntos
Quitosana , Nanopartículas Metálicas , Quitosana/química , Ouro/química , Óxidos , Lítio , Sobrevivência Celular , Nanopartículas Metálicas/química
6.
Chem Biodivers ; 20(7): e202300559, 2023 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-37340700

RESUMO

Treatment of p-tosyloxybenzaldehyde (1) with ethyl cyanoacetate afforded ethyl 2-cyano-3-(4-{[(4-methylphenyl)sulfonyl]oxy}phenyl)acrylate (2) which reacted with some active methylene derivatives under microwave irradiation in presence of ammonium acetate yielded pyridine derivatives 3-7. On the other hand, when treatment of compound 1 with thiosemicarbazide gave 4-tosyloxybenzylidenethiosemicarbazone (8), which allowed to react with some active methylene compounds, such as: ethyl bromoacetate, chloroacetonitrile or phenacyl bromide derivatives gave thiazole derivatives 9-13. The structure of all products were confirmed by elemental and spectroscopic analyses such as IR, 1 H-NMR, 13 CNMR and mass spectra. The advanced of this method are short reaction time (3-7 min), excellent yield, pure products, and low-cost processing. In the final category, the toxicological characteristics of all compounds were tested towards Saissetia oleae (Olivier, 1791) (Hemiptera: Coccidae). With respect to the LC50 values. It has been found that compound 3 possesses the highest insecticidal bioefficacy compared with other products, with values of 0.502 and 1.009 ppm, for nymphs and adults female, respectively. This study paves the way towards discovering new materials for potential use as insecticidal active agents.


Assuntos
Olea , Tiazóis , Tiazóis/química , Espectroscopia de Ressonância Magnética , Espectrometria de Massas , Piridinas/química
7.
Chem Biodivers ; 20(11): e202301018, 2023 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-37695826

RESUMO

Bacterial infections that cause chronic wounds provide a challenge to healthcare worldwide because they frequently impede healing and cause a variety of problems. In this study, loaded with tungsten oxide (WO3 ), Magnesium oxide (MgO), and graphene oxide (GO) on chitosan (CS) membrane, an inexpensive polymer casting method was successfully prepared for wound healing applications. All fabricated composites were characterized by X-ray powder diffraction (XRD), Fourier transforms infrared spectroscopy (FT-IR), and thermogravimetric analysis (TGA). A scanning electron microscope (SEM) was used to study the synthesized film samples' morphology as well as their microstructure. The formed WO3/MgO@CS shows a great enhancement in the UV/VIS analysis with a highly intense peak at 401 nm and a narrow band gap (3.69 eV) compared to pure CS. The enhanced electron-hole pair separation rate is responsible for the WO3/MgO/GO@CS scaffold's antibacterial activity. Additionally, human lung cells were used to determine the average cell viability of nanocomposite scaffolds and reached 121 % of WO3 /MgO/GO@CS nanocomposite, and the IC50 value was found to be 1654 µg/mL. The ability of the scaffold to inhibit the bacteria has been tested against both E. coli and S. aureus. The 4th sample showed an inhibition zone of 11.5±0.5 mm and 13.5±0.5 mm, respectively. These findings demonstrate the enormous potential for WO3 /MgO/GO@CS membrane as wound dressings in the clinical management of bacterially infected wounds.


Assuntos
Quitosana , Grafite , Humanos , Quitosana/química , Tungstênio/química , Grafite/química , Óxido de Magnésio , Magnésio , Staphylococcus aureus , Espectroscopia de Infravermelho com Transformada de Fourier , Escherichia coli , Óxidos/química , Antibacterianos/farmacologia , Antibacterianos/química
8.
Molecules ; 28(11)2023 Jun 03.
Artigo em Inglês | MEDLINE | ID: mdl-37299016

RESUMO

Novel imine-tethering cationic surfactants, namely (E)-3-((2-chlorobenzylidene)amino)-N-(2-(decyloxy)-2-oxoethyl)-N,N-dimethylpropan-1-aminium chloride (ICS-10) and (E)-3-((2-chlorobenzylidene)amino)-N,N-dimethyl-N-(2-oxo-2-(tetradecyloxy)ethyl)propan-1-aminium chloride (ICS-14), were synthesized, and the chemical structures were elucidated by various spectroscopic approaches. The surface properties of the target-prepared imine-tethering cationic surfactants were investigated. The effects of both synthesized imine surfactants on carbon steel corrosion in a 1.0 M HCl solution were investigated by weight loss (WL), potentiodynamic polarization (PDP), and scanning electron microscopy (SEM) methods. The outcomes show that the inhibition effectiveness rises with raising the concentration and diminishes with raising the temperature. The inhibition efficiency of 91.53 and 94.58 % were attained in the presence of the optimum concentration of 0.5 mM of ICS-10 and ICS-14, respectively. The activation energy (Ea) and heat of adsorption (Qads) were calculated and explained. Additionally, the synthesized compounds were investigated using density functional theory (DFT). Monte Carlo (MC) simulation was utilized to understand the mechanism of adsorption of inhibitors on the Fe (110) surface.


Assuntos
Cloretos , Aço , Aço/química , Corrosão , Carbono , Ácidos , Tensoativos
9.
Molecules ; 28(2)2023 Jan 04.
Artigo em Inglês | MEDLINE | ID: mdl-36677536

RESUMO

A new series of Schiff-benzimidazole hybrids 3a-o has been designed and synthesized. The structure of the target compounds was proved by different spectroscopic and elemental analysis tools. The target compounds were evaluated for their in vitro cytotoxic activity against 60 cancer cell lines according to NCI single- and five-dose protocols. Consequently, four compounds were further examined against the most sensitive lung cancer A549 and NCI-H460 cell lines. Compounds 3e and 3g were the most active, achieving 3.58 ± 0.53, 1.71 ± 0.17 and 1.88 ± 0.35, 0.85 ± 0.24 against A549 and NCI-H460 cell lines, respectively. Moreover, they showed remarkable inhibitory activity on the VEGFR-2 TK with 86.23 and 89.89%, respectively, as compared with Sorafenib (88.17%). Moreover, cell cycle analysis of NCI-H460 cells treated with 3e and 3g showed cellular cycle arrest at both G1 and S phases (supported by caspases-9 study) with significant pro-apoptotic activity, as indicated by annexin V-FITC staining. The binding interactions of these compounds were confirmed through molecular docking studies; the most active compounds displayed complete overlay with, and a similar binding mode and pose to, Sorafenib, a reference VEGFR-2 inhibitor.


Assuntos
Antineoplásicos , Receptor 2 de Fatores de Crescimento do Endotélio Vascular , Antineoplásicos/química , Apoptose , Benzimidazóis/química , Proliferação de Células , Desenho de Fármacos , Ensaios de Seleção de Medicamentos Antitumorais , Simulação de Acoplamento Molecular , Estrutura Molecular , Bases de Schiff/farmacologia , Sorafenibe/farmacologia , Relação Estrutura-Atividade , Receptor 2 de Fatores de Crescimento do Endotélio Vascular/antagonistas & inibidores
10.
J Med Virol ; 94(4): 1627-1632, 2022 04.
Artigo em Inglês | MEDLINE | ID: mdl-34888894

RESUMO

Following the discovery of the SARS-CoV-2 Omicron variant (B.1.1.529), the global COVID-19 outbreak has resurfaced after appearing to be relentlessly spreading over the past 2 years. This new variant showed marked degree of mutation, compared with the previous SARS-CoV-2 variants. This study investigates the evolutionary links between Omicron variant and recently emerged SARS-CoV-2 variants. The entire genome sequences of SARS-CoV-2 variants were obtained, aligned using Clustal Omega, pairwise comparison was computed, differences, identity percent, gaps, and mutations were noted, and the identity matrix was generated. The phylogenetics of Omicron variants were determined using a variety of evolutionary substitution models. The ultrametric and metric clustering methods, such as UPGMA and neighbor-joining (NJ), using nucleotide substitution models that allowed the inclusion of nucleotide transitions and transversions as Kimura 80 models, revealed that the Omicron variant forms a new monophyletic clade that is distant from other SARS-CoV-2 variants. In contrast, the NJ method using a basic nucleotide substitution model such as Jukes-Cantor revealed a close relationship between the Omicron variant and the recently evolved Alpha variant. Based on the percentage of sequence identity, the closest variants were in the following order: Omicron, Alpha, Gamma, Delta, Beta, Mu, and then the SARS-CoV-2 USA isolate. A genome alignment with other variants indicated the greatest number of gaps in the Omicron variant's genome ranging from 43 to 63 gaps. It is possible, given their close relationship to the Alpha variety, that Omicron has been around for much longer than predicted, even though they created a separate monophyletic group. Sequencing initiatives in a systematic and comprehensive manner is highly recommended to study the evolution and mutations of the virus.


Assuntos
Evolução Molecular , Genoma Viral/genética , Filogenia , SARS-CoV-2/genética , Sequência de Bases , COVID-19/epidemiologia , COVID-19/virologia , Humanos , Mutação , Alinhamento de Sequência
11.
Int J Mol Sci ; 23(12)2022 Jun 08.
Artigo em Inglês | MEDLINE | ID: mdl-35742870

RESUMO

Coronavirus disease (SARS-CoV-2) is a global epidemic. This pandemic, which has been linked to high rates of death, has forced some countries throughout the world to implement complete lockdowns in order to contain the spread of infection. Because of the advent of new coronavirus variants, it is critical to find effective treatments and vaccines to prevent the virus's rapid spread over the world. In this regard, metal complexes have attained immense interest as antibody modifiers and antiviral therapies, and they have a lot of promise towards SARS-CoV-2 and their suggested mechanisms of action are discussed, i.e., a new series of metal complexes' medicinal vital role in treatment of specific proteins or SARS-CoV-2 are described. The structures of the obtained metal complexes were fully elucidated by different analytical and spectroscopic techniques also. Molecular docking and pharmacophore studies presented that most of complexes studied influenced good binding affinity to the main protease SARS-CoV-2, which also was attained as from the RCSB pdb (Protein Data Bank) data PDB ID: 6 W41, to expect the action of metal complexes in contradiction of COVID-19. Experimental research is required to determine the pharmacokinetics of most of the complexes analyzed for the treatment of SARS-CoV-2-related disease. Finally, the toxicity of a metal-containing inorganic complex will thus be discussed by its capability to transfer metals which may bind with targeted site.


Assuntos
Tratamento Farmacológico da COVID-19 , Complexos de Coordenação , Antivirais/química , Antivirais/farmacologia , Antivirais/uso terapêutico , Controle de Doenças Transmissíveis , Complexos de Coordenação/farmacologia , Complexos de Coordenação/uso terapêutico , Humanos , Simulação de Acoplamento Molecular , Inibidores de Proteases/farmacologia , SARS-CoV-2
12.
Int J Mol Sci ; 23(5)2022 Feb 28.
Artigo em Inglês | MEDLINE | ID: mdl-35269858

RESUMO

N-(4-((3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)selanyl)phenyl)acetamide (5), C19H15NO3Se, was prepared in two steps from 4,4'-diselanediyldianiline (3) via reduction and subsequent nucleophilic reaction with 2-methyl-3-bromo-1,4-naphthalenedione, followed by acetylation with acetic anhydride. The cytotoxicity was estimated against 158N and 158JP oligodendrocytes and the redox profile was also evaluated using different in vitro assays. The technique of single-crystal X-ray diffraction is used to confirm the structure of compound 5. The enantiopure 5 crystallizes in space group P21 with Flack parameter 0.017 (8), exhibiting a chiral layered absolute structure. Molecular structural studies showed that the crystal structure is foremost stabilized by N-H···O and relatively weak C-H···O contacts between molecules, and additionally stabilized by weak C-H···π and Se···N interactions. Hirshfeld surface analysis is used to quantitatively investigate the noncovalent interactions that stabilize crystal packing. Framework energy diagrams were used to graphically represent the stabilizing interaction energies for crystal packing. The analysis of the energy framework shows that the interactions energies of and C-H···π and C-O···π are primarily dispersive and are the crystal's main important forces. Density functional theory (DFT) calculations were used to determine the compound's stability, chemical reactivity, and other parameters by determining the HOMO-LUMO energy differences. The determination of its optimized surface of the molecular electrostatic potential (MEP) was also carried out. This study was conducted to demonstrate both the electron-rich and electron-poor sites.


Assuntos
Halogênios , Hidrogênio , Acetamidas , Cristalografia por Raios X , Teoria da Densidade Funcional , Ligação de Hidrogênio
13.
ACS Omega ; 9(17): 18932-18945, 2024 Apr 30.
Artigo em Inglês | MEDLINE | ID: mdl-38708197

RESUMO

The deterioration of carbon steel in saline solutions enriched with carbon dioxide represents a significant challenge within the oil and gas industry. So, this study focuses on the design and structural analysis of four azo derivatives: 4-(2-quinolinylazo)-catechol (AZN-1), 4-(4-phenoxyphenylazo)-1-naphthol (AZN-2), 4-(4-pyridylazo)-1-naphthol (AZN-3), and 4-(2-pyridylazo)-1-naphthol (AZN-4), and their first application as effective corrosion inhibitors for carbon steel in a carbon dioxide saturated 3.5% sodium chloride solution. Spectroscopic methods were used to characterize the structural configurations of these compounds. The corrosion protection properties of these compounds on carbon steel in a carbon dioxide saturated 3.5% sodium chloride solution (under sweet conditions) were investigated using Tafel polarization (PDP), electrochemical impedance spectroscopy (EIS), and field emission-scanning electron microscopy (FE-SEM) studies. The results indicate that the inhibition efficiency increases as the concentration of the inhibitors increases. There is a notable agreement between the results obtained from the PDP and EIS measurements, supporting the findings. Moreover, the results displayed that these compounds had significant corrosion protection capabilities at low concentrations, ranging from 91.0 to 98.3% at an additive concentration of 5 × 10-4 M. The PDP profiles showed that these compounds acted as mixed inhibitors, and their adsorption behavior followed the Langmuir isotherm model. Besides, EIS results corroborate the adsorption of AZN compounds through a reduction in double-layer capacitance (Cdl) alongside an augmentation in polarization resistance (Rp) after the addition of AZN compounds into the corrosive solution. Field emission scanning electron microscopy (FE-SEM) and Fourier-transform infrared spectroscopy (FTIR) analysis confirmed the formation of a protective layer on the surface of carbon steel when these inhibitors were applied. In addition, computational calculations and Monte Carlo simulations were performed to support the experimental observations, gain insights into the adsorption properties, and elucidate the corrosion inhibition mechanisms of these compounds.

14.
Int J Biol Macromol ; 262(Pt 2): 130085, 2024 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-38346613

RESUMO

Biofilm formation on the inner surfaces of pipes poses significant threats to water distribution systems, increasing maintenance costs and public health risks. To address this immense issue, we synthesized a nanogel formulation comprising acacia gum (AG) and chitosan (Cs), loaded with varying concentrations of silver nanoparticles (AgNPs), for using as an antimicrobial coating material. AgNPs were synthesized using AG as a reducing and stabilizing agent, exhibiting absorbance at 414 nm. The preparation of AgNPs was proved using TEM. Bactericidal efficacy was assessed against E. coli, Klebsiella pneumoniae, Enterococcus faecalis, and Bacillus subtilis. Using the dipping coating method, two pipe materials (polypropylene (PP) and ductile iron (DI)) were successfully coated. Notably, AgNPs2@AGCsNG nanogel exhibited potent antibacterial action against a wide range of pathogenic bacteria. Toxicity tests confirmed nanogel safety, suggesting broad applications. High EC50% values underscored their non-toxic nature. This research proposes an effective strategy for biofilm prevention in water systems, offering excellent antibacterial properties and biocompatibility. AG and Cs nanogels loaded with AgNPs promise to enhance water quality, reduce maintenance prices, and protect human public health in water distribution networks.


Assuntos
Quitosana , Nanopartículas Metálicas , Polietilenoglicóis , Polietilenoimina , Humanos , Prata/farmacologia , Nanogéis , Goma Arábica , Quitosana/farmacologia , Escherichia coli , Antibacterianos/farmacologia , Biofilmes , Testes de Sensibilidade Microbiana
15.
ACS Omega ; 9(6): 6466-6481, 2024 Feb 13.
Artigo em Inglês | MEDLINE | ID: mdl-38371789

RESUMO

The main target of the current framework is the designing and synthesizing of novel iron(III), cobalt(II), and cupper(II) complex compounds emanating from bioactive nucleus, 4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione ligand, to enhance comprehension as potential antibacterial, antifungal, and antioxidant alternatives by means of using DFT calculations and molecular docking investigation. Thus, the new complexes had been synthesized and characterized using various analytical techniques, including elemental analysis, infrared spectroscopy, mass spectrometry, UV spectroscopy, conductivity, and magnetic testing, as well as thermal analysis. The 4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione ligand exhibits monobasic bidentate OO donor properties toward the metal core, as shown by its infrared spectroscopic characteristics. The use of thermal analysis techniques allows for the identification and characterization of water molecules present inside the complexes, as well as the determination of their distribution patterns. The molecular structures of free ligand and its metal complex compounds have been verified through the use of density functional theory (DFT) simulations. These simulations also provide a valuable understanding of the quantum chemical characteristics associated with these structures. In vitro experiments were conducted to evaluate the antioxidant, antibacterial, as well as antifungal and the properties of the free ligand and its corresponding complex compounds. DATA revealed that synthesized metal complex compounds have heightened biological efficacy as related to the unbound ligand. Furthermore, molecular docking analysis was done to understand the interactions between the studied compounds and proteins derived from Escherichia coli (pdb ID: 2vf5), Aspergillus flavus (pdb ID: 3cku), and humans (pdb ID: 5IJT), which are considered to be significant in drug design. Lastly, a correlation between in vitro efficacies with molecular docking data was done and analyzed.

16.
Comput Biol Chem ; 109: 108031, 2024 Apr.
Artigo em Inglês | MEDLINE | ID: mdl-38382408

RESUMO

The exploration encompassed the synthesis and characterization of two innovative complexes, namely FePHNS and CuPHNS, employing a diverse array of analytical techniques such as elemental analysis, infrared and ultraviolet-visible spectroscopy, mass spectrometry, molar conductivity measurements, magnetic susceptibility assessments, and thermal analysis (TGA). In the spectral domain, infrared spectroscopy substantiated the tridentate ONS coordination of the PHNS ligand to the central metal atom. Thermal analysis offered valuable insights into the distribution and content of water molecules within the complexes. Density functional theory (DFT) calculations were harnessed to validate the molecular structures of both the PHNS ligand and its complex entities, providing an intricate comprehension of their quantum chemical parameters. The investigation extended to an evaluation of the in vitro antibacterial, antifungal, and antioxidant efficacy of the PHNS ligand and its complexes, revealing heightened biological activities for the complexes in comparison to the free PHNS ligand, notably with the CuPHNS complex demonstrating the highest activity, while the PHNS ligand exhibited the lowest. To delve into potential physiological activities, molecular docking studies were conducted, predicting the binding affinity of the compounds to proteins 2vf5 (Glucosamine-6-phosphate synthase in complex with glucosamine-6-phosphate) from Escherichia coli, 3cku (rate oxidase from Aspergillus flavus complexed with its inhibitor 8-azaxanthin and chloride) from Aspergillus flavus, and 5IJT (Crystal structure of Human Peroxiredoxin 2 Oxidized). The ensuing analysis of protein-ligand interactions and binding energies underscored the promising physiological activities of the investigated compounds, warranting further exploration for their potential in novel drug development.

17.
J Exp Zool A Ecol Integr Physiol ; 341(6): 647-657, 2024 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-38594572

RESUMO

Type 1 diabetes stem-cell-based treatment approach is among the leading therapeutic strategies for treating cardiac damage owing to the stem cells' regeneration capabilities. Mesenchymal stem cells derived from adipose tissue (AD-MSCs) have shown great potential in treating diabetic cardiomyopathy (DCM). Herein, we explored the antioxidant-supporting role of N, N'-diphenyl-1,4-phenylenediamine (DPPD) in enhancing the MSCs' therapeutic role in alleviating DCM complications in heart tissues of type 1 diabetic rats. Six male albinos Wistar rat groups have been designed into the control group, DPPD (250 mg/kg, i.p.) group, diabetic-untreated group, and three diabetic rat groups treated with either AD-MSCs (1 × 106 cell/rat, i.v.) or DPPD or both. Interestingly, all three treated diabetic groups exhibited a significant decrease in serum glucose, HbA1c, heart dysfunction markers (lactate dehydrogenase and CK-MP) levels, and lipid profile fractions (except for HDL-C), as well as some cardiac oxidative stress (OS) levels (MDA, AGEs, XO, and ROS). On the contrary, serum insulin, C-peptide, and various cardiac antioxidant levels (GSH, GST, CAT, SOD, TAC, and HO-1), beside viable cardiac cells (G0/G1%), were markedly elevated compared with the diabetic untreated group. In support of these findings, the histological assay reflected a marked enhancement in the cardiac tissues of all diabetic-treated groups, with obvious excellency of the AD-MSCs + DPPD diabetic-treated group. Such results strongly suggested the great therapeutic potentiality of either DPPD or AD-MSCs single injection in enhancing the cardiac function of diabetic rats, with a great noted enhancement superiority of DPPD and AD-MSCs coadministration.


Assuntos
Diabetes Mellitus Experimental , Diabetes Mellitus Tipo 1 , Cardiomiopatias Diabéticas , Ratos Wistar , Animais , Cardiomiopatias Diabéticas/terapia , Masculino , Ratos , Diabetes Mellitus Tipo 1/complicações , Diabetes Mellitus Tipo 1/terapia , Diabetes Mellitus Experimental/complicações , Diabetes Mellitus Experimental/terapia , Fenilenodiaminas/farmacologia , Fenilenodiaminas/administração & dosagem , Tecido Adiposo , Transplante de Células-Tronco Mesenquimais , Células-Tronco Mesenquimais , Estresse Oxidativo/efeitos dos fármacos
18.
R Soc Open Sci ; 11(5): 231229, 2024 May.
Artigo em Inglês | MEDLINE | ID: mdl-38721132

RESUMO

4,6-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-N-phenyl-1,3,5-triazin-2-amine (PTA-1), N-(4-bromophenyl)-4,6-bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazin-2-amine (PTA-2) and 4,6-bis(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methoxyphenyl)-1,3,5-triazin-2-amine (PTA-3) were synthesized and characterized. Their corrosion inhibition of carbon C-steel in 0.25 M H2SO4 was studied by electrochemical impedance. The inhibition efficiency (IE%) of triazine was superior due to the cumulative inhibition of triazine core structure and pyrazole motif. Potentiodynamic polarizations suggested that s-triazine derivatives behave as mixed type inhibitors. The IE% values were 96.5% and 93.4% at 120 ppm for inhibitor PTA-2 and PTA-3 bearing -Br and -OCH3 groups on aniline, respectively. While PTA-1 without an electron donating group showed only 79.0% inhibition at 175 ppm. The adsorption of triazine derivatives followed Langmuir and Frumkin models. The values of adsorption equilibrium constant K°ads and free energy change ΔG°ads revealed that adsorption of inhibitor onto steel surface was favoured. A corrosion inhibition mechanism was proposed suggesting the presence of physical and chemical interactions. Density functional theory computational investigation corroborated nicely with the experimental results. Monte Carlo simulation revealed that the energy associated with the metal/adsorbate arrangement dE ads/dN i, for both forms of PTA-2 and PTA-3 with electron donating groups (-439.73 and -436.62 kcal mol-1) is higher than that of PTA-1 molecule (-428.73 kcal mol-1). This aligned with experimental inhibition efficiency results.

19.
Materials (Basel) ; 16(2)2023 Jan 12.
Artigo em Inglês | MEDLINE | ID: mdl-36676514

RESUMO

For wound healing, functional films with certain physicochemical and biological properties are needed. Thus, the current work aimed to fabricate multifunctional materials comprising metal oxide nanoparticles loaded with an efficient polymer to be used as dressing material. A composite containing polymeric phases of cellulose acetate (CA) blended with zinc sulfide (ZnS), silver oxide (Ag2O), and graphene oxide (GO) was successfully synthesized. The prepared composite crystallinity was studied using the X-ray diffraction technique (XRD). Further, the functional groups and the elemental analysis were investigated using Fourier-transform infrared spectroscopy (FTIR) and energy-dispersive X-ray spectroscopy (EDX). Furthermore, the surface morphology was studied using scanning electron microscopy (SEM) to obtain the shape and size of particles. SEM showed that the particles were formed in wide distribution in the range of 18-915 nm with an average size of 235 nm for Ag2O/ZnS/GO/CA. The particle size of Ag2O in the CA film was in the range between 19 and 648 nm with an average size of 216 nm, while the particle size of ZnS in CA was in the range of 12-991 nm with an average age particle size of 158 mm. In addition, EDX, based on SEM investigation, detected high carbon and oxygen quantities at around 94.21% of the composite. The contact angle decreased and reached 26.28° ± 2.12° in Ag2O/ZnS/CA. Furthermore, thermogravimetric analysis (TGA) was used to investigate the thermal stability, and the composition was thermally stable until 300 °C. Moreover, the cell viability of "normal lung cells" reached 102.66% in vitro at a concentration of 1250 µg/mL. The antibacterial activity of Ag2O/ZnS/GO/CA was also detected against E. coli with a zone of inhibition reaching 17.7 ± 0.5 mm. Therefore, the composite can be used in biomedical applications due to its biocompatibility and antibacterial activity.

20.
Polymers (Basel) ; 15(3)2023 Jan 17.
Artigo em Inglês | MEDLINE | ID: mdl-36771786

RESUMO

Wound dressings have been designed based on cellulose acetate encapsulated with different concentrations of chromium oxide (Cr2O3) and titanium oxide (TiO2) with/without graphene oxide (GO). This study comprises the structural, morphological, optical, thermal, and biological behavior of chromium oxide/titanium dioxide/graphene oxide-integrated cellulose acetate (CA) films. The CA-based film bond formation was introduced by functional group analysis via Fourier transform infrared (FTIR) spectroscopy. The fabricated Cr2O3/TiO2/GO@CA film SEM micrographs demonstrate transition metal oxides Cr2O3 and TiO2 on a nano-scale. The TiO2@CA shows the lowest contact angle with 30°. Optically, the refractive index increases from 1.76 for CA to 2.14 for the TiO2@CA film. Moreover, normal lung cells (A138) growth examination in a function of Cr2O3/TiO2/GO@CA film concentration is conducted, introducing 93.46% with the usage of 4.9 µg/mL. The resulting data showed a promising wound-healing behavior of the CA-based films.

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